Summary

IMPPAT Phytochemical identifier: IMPHY007508

Phytochemical name: Licoarylcoumarin

Synonymous chemical names:
licoarylcoumarin

External chemical identifiers:
CID:10090416, ChEMBL:CHEMBL3808458, ChEBI:69100, ZINC:ZINC000059778202, SureChEMBL:SCHEMBL4475780, MolPort-042-675-340

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Chemical structure information

SMILES:
C=CC(c1c(O)cc(c2c1oc(=O)c(c2)c1ccc(cc1O)O)OC)(C)C

InChI:
InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3

InChIKey:
LCRIQVFKVCYUAO-UHFFFAOYSA-N

DeepSMILES:
C=CCccO)cccc6oc=O)cc6)cccccc6O)))O))))))))))OC))))))C)C

Functional groups:
C=CC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2cc1-c1ccccc1

Scaffold Graph/Node level:
OC1OC2CCCCC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Hydroxyisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.639

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Chemical structure download